GENERAL INFO

Title: 000276754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1530.15969418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 1.3597 -0.6427 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5925 -170.4343 -156.5849 9.9182 0.5170 -1.6223

JOB |

Energies

Energy Value Units
SCF Done: -1530.15964361 Eh
Zero-point correction 0.349470 Eh
Thermal correction to Energy 0.372761 Eh
Thermal correction to Enthalpy 0.373705 Eh
Thermal correction to Gibbs Free Energy 0.294392 Eh
Sum of electronic and zero-point Energies -1529.810174 Eh
Sum of electronic and thermal Energies -1529.786883 Eh
Sum of electronic and thermal Enthalpies -1529.785938 Eh
Sum of electronic and thermal Free Energies -1529.865251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7647 -1.4734 0.7230 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5643 -166.1382 -156.5745 -12.6860 -0.2368 -1.0238

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